(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid

C30H37NO5 — CID 12786399

IUPAC(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(Cc3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C30H37NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1-5,8-9,12-15,26,28,30H,6-7,10-11,16-22H2,(H,33,34)/b2-1-/t26-,28-,30+/m0/s1
InChIKeyBNVWHUSPIYSGPN-QAIDIDLOSA-N
MW491.63 g/mol
LogP4.65
Rot. Bonds12

About (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid

(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid (PubChem CID 12786399) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
PubChem CID12786399
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(Cc3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C30H37NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1-5,8-9,12-15,26,28,30H,6-7,10-11,16-22H2,(H,33,34)/b2-1-/t26-,28-,30+/m0/s1
InChIKeyBNVWHUSPIYSGPN-QAIDIDLOSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid (CID 12786399) is (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(Cc3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The InChIKey is BNVWHUSPIYSGPN-QAIDIDLOSA-N. The full InChI is InChI=1S/C30H37NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1-5,8-9,12-15,26,28,30H,6-7,10-11,16-22H2,(H,33,34)/b2-1-/t26-,28-,30+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid has a molecular weight of 491.63 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 12786399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).